Methyl oct-2-ynoate

Introduction

CAS No. :	111-12-6	MDL No. :	MFCD00009530
Formula :	C9H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRLZQXRXIKQFNS-UHFFFAOYSA-N
M.W :	154.21	Pubchem ID :	8092
Synonyms :		Chemical Name :	Methyl oct-2-ynoate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.82
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.463 mg/ml ; 0.003 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0639 mg/ml ; 0.000414 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.44 mg/ml ; 0.00933 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H315	Packing Group:	N/A
GHS Pictogram:

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